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Results: 19

Nikos Siakavaras, Arnau Call, Massimo Bietti, Miquel Costas
Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp³)─H Oxidation
Angew. Chem. Int. Ed., 2026, , 1433-7851
DOI: 10.1002/anie.1030779
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Ligand design, Oxidation, Sustainable Catalysis

Alicia Casitas, Xavi Ribas
A reflection on recent advances in organometallic copper(iii ) chemistry
Chem. Sci., 2026, 17, 694-698
DOI: 10.1039/d5sc90259b
OpenAccess: Link
Keywords: Cross-coupling reactions, Ligand design, Organometallics, Reaction mechanisms

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Reaction optimization through mechanistic insight and predictive modelling
Digital Discovery, 2026, 5, 1447-1459
DOI: 10.1039/d5dd00543d
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Margarida Borrell, Marco Galeotti, Laia Vicens, Tomer Mintz, Arnau Call, Doron Pappo, Miquel Costas
Installing Axial Chirality by Atroposelective C(sp³ )–H Bond Oxidation
J. Am. Chem. Soc., 2026, 148, 21080-21091
DOI: 10.1021/jacs.6c06123
OpenAccess: Link
Keywords: Homogeneous catalysis, Ligand design, Method development, Oxidation, Sustainable Catalysis

Joan Cabot-March, Xavier Jalencas, Jordi Mestres
SAFR: Enabling Fragment-Based Drug Discovery with a Synthetic Binding Pose Data Set
J. Chem. Inf. Model., 2026, 66, 4848-4862
DOI: 10.1021/acs.jcim.6c00217
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Method development, Predictive Chemistry

Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres
ChemBang: Expanding the Chemical Space Around Small Molecules
Molecular Informatics, 2026, 45, ASAP-
DOI: 10.1002/minf.70036
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Mostafa Ahmadi, Yasothaa Thavayogarajah, Josep Duran, Albert Poater, Sebastian Seiffert
Reconfigurable Transient Polymer Networks Based on Heteroleptic Metal–Ligand Complexes
ACS Appl. Polym. Mater., 2025, 7, 16427-16433
DOI: 10.1021/acsapm.5c03436
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Ligand design, Non-covalent interactions, Sustainable Catalysis

Miquel Costas, Andrea Palone, Arnau Call, Aleria Garcia-Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado
Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(sp3)−H Bond Oxidation of 1,3‐meso Diethers
Angew Chem Int Ed, 2025, 64, e202507755
DOI: 10.1002/anie.202507755
OpenAccess: Link
Keywords: Homogeneous catalysis, Ligand design, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Santiago Ruiz-Martínez, Xavi Ribas, Miquel Costas, Göran Landberg, Teresa Puig
Characterization and targeting of chemoresistant triple-negative breast cancer subtypes using amino-pyridine compounds
Biochimica et Biophysica Acta (BBA) – Molecular Basis of Disease, 2025, 1871, 167899-
DOI: 10.1016/j.bbadis.2025.167899
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Ligand design

Gerard Comas-Vilà, Pedro Salvador
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes
Inorg. Chem., 2025, 64, 15437-15447
DOI: 10.1021/acs.inorgchem.5c01523
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis, Spectroscopy